1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase ID: 696073
• Molecular Formular: C17H30N2O4
• Molecular Mass: 326.4311
• Monoisotopic Mass: 326.22055745
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C17H30N2O4/c1-16(2)12-19(10-8-17(16,22)13-23-3)15(21)11-18-9-6-4-5-7-14(18)20/h22H,4-13H2,1-3H3/t17-/m1/s1
• InChIKey: OTHRKYCIMPAXCW-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
• Synonyms: 1-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18187518
• LogD (pH = 7.4): -0.18187545
• Log P: -0.18187514
• Molar Refractivity: 87.4735 cm^3
• Polarizability: 34.351765 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.33
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4